4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylpyrimidine

• ChemBase ID: 538905
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: c12c(noc2CCN(c2c(c(ncn2)C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H17ClN4O/c1-11-12(2)20-10-21-18(11)23-8-7-16-15(9-23)17(22-24-16)13-3-5-14(19)6-4-13/h3-6,10H,7-9H2,1-2H3
• InChIKey: CKBSOCSWCDFFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylpyrimidine
• IUPAC Traditional name: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylpyrimidine
• Synonyms: 3-(4-chlorophenyl)-5-(5,6-dimethylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4066746
• LogD (pH = 7.4): 3.8444042
• Log P: 3.8543553
• Molar Refractivity: 96.0182 cm^3
• Polarizability: 36.308605 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.2
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2